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31.
32.
用密度泛函理论详细地研究了SiO2·(CO)n(n=1~2)的结构和属性.研究表明,SiO2·CO是一个T形的具有C2v对称性的分子,SiO2·(CO)2具有C2对称性的分子;频率计算结果与实验值一致,CO在与SiO2成键过程中,C-O伸缩振动频率有所增加,说明静电势在复合过程中起了重要作用;基组重叠误差(BSSE)修正在计算相互作用能时不可忽视,相互作用能和解离能的计算以及NBO分析表明,SiO2·(CO)2中的SiO2与CO之间的作用相对SiO2·CO来说较弱;SiO2和CO2与CO的成键特点不同,主要是缘于SiO2与CO2的能隙不同. 相似文献
33.
Emilio San-Fabián José Pérez-Jordá Federico Moscardó 《Theoretical chemistry accounts》1990,77(3):207-212
Summary The correlation energy of two- and four-isoelectronic series, a representative example for which the existing spin-density functionals fails, is calculated using the Colle and Salvetti method, considering mono- and multideterminantal wave functions. The results are in agreement with experimental data, and show the potentiality of this method when it is applied to wave functions including the most relevant configurational features. Also, results for the ionization energies and electron affinities of first- and second-row atoms are reported. 相似文献
34.
Katarzyna Wygladacz 《Analytica chimica acta》2005,532(1):61-69
Optical imaging fibers with micrometer-sized wells were used as a sensing platform for the development of microarray optical ion sensors based on selective bulk extraction principles established earlier for optodes. Uniform 10 μm sized microspheres based on plasticized poly(vinyl chloride) containing various combinations of ionophores, fluoroionophores and lipophilic ion-exchangers were prepared for the detection of sodium, potassium, calcium and chloride, and deposited onto the wells of etched fiber bundles. Specifically, sodium sensing particles were based on tert-butylcalix[4]arene tetraacetic acid tetraethylester, potassium particles on 2-dodecyl-2-methyl-1,3-propanediyl bis[N-[5′-nitro(benzo-15-crown-5)-4′-yl]carbamate] (BME-44), calcium particles on an acrylic derivative of ETH 129 (AU-1) covalently attached to a methacrylic polymer, and chloride particles based on the anticrown ionophore [9]mercuracarborand-3 (MC-3). The fluorescence emission characteristics of individual microspheres were observed from the backside of the fibers and were found to selectively and rapidly change as a function of the sample composition. The optical characteristics of the particles were found to be comparable to that of corresponding thin optode films and particles deposited onto microscope glass slides. The measuring ranges (logarithmic molar concentrations) at pH 7.0 were found as −3 to 0 for sodium, −3.5 to −0.5 for potassium, −7 to −2 for calcium, and −5 to 0.5 for chloride. Selectivities were determined over other common electrolytes and found to be sufficient for physiological applications. The simultaneous deposition of sodium and chloride sensing particles was successfully performed, demonstrating that such microarray sensors are capable of simultaneously sensing multiple analytes. This technology is compatible with other microsphere-based fluorescent sensing principles, forming a promising total analysis platform for a variety of applications. 相似文献
35.
G. M. Molchan 《Journal of statistical physics》1995,78(3-4):701-730
We present a method for the derivation of the generating function and computation of critical exponents for several cluster models (staircase, bar-graph, and directed column-convex polygons, as well as partially directed self-avoiding walks), starting with nonlinear functional equations for the generating function. By linearizing these equations, we first give a derivation of the generating functions. The nonlinear equations are further used to compute the thermodynamic critical exponents via a formal perturbation ansatz. Alternatively, taking the continuum limit leads to nonlinear differential equations, from which one can extract the scaling function. We find that all the above models are in the same universality class with exponents
u
=-1/2,
i
=-1/3, and =2/3. All models have as their scaling function the logarithmic derivative of the Airy function. 相似文献
36.
37.
A procedure has been developed to coat micron-sized poly(styrene-co-3-trimethoxysilyl propyl methacrylate) microspheres with
a smooth layer of polysiloxane by the hydrolysis and condensation of methyl trimethoxylsilane (MTMS). Firstly, polystyrene
microspheres containing silanol groups were prepared by conventional dispersion polymerization using 3-(trimethoxysilyl) propyl
methacrylate (MPS) as a functional comonomer in an ethanol/water medium. Secondly, the synthesis of the polysiloxane shell
was carried out using a sol–gel process of MTMS. The thickness of the shells can be easily varied with different copolymer
seeds and MTMS feed ratio. When we used copolymer particles with 2.00 μm diameter as seeds, the thickness of the polysiloxane
shells can be varied from 0.10 to 0.18 μm. The core/shell structure of the composite microspheres was characterized by transmission
electron microscope (TEM). 相似文献
38.
Porous polylactide (PLA) microspheres were fabricated by an emulsion‐solvent evaporation method based on solution induced phase separation. Scanning electron microscopy (SEM) observations confirmed the porous structure of the microspheres with good connectivity. The pore size was in the range of decade micrometers. Besides large cavities as similarly existed on non‐porous microspheres, small pores were found on surfaces of the porous microspheres. The apparent density of the porous microspheres was much smaller than that of non‐porous microspheres. Fabrication conditions such as stirring rate, good solvent/non‐solvent ratio, PLA concentration and dispersant (polyvinyl alcohol, PVA) concentration had an important influence on both the particle size and size distribution and the pore size within the microspheres. A larger pore size was achieved at a slower stirring rate, lower good solvent/non‐solvent ratio or lower PLA concentration due to longer coalescence time. Copyright © 2005 John Wiley & Sons, Ltd. 相似文献
39.
This paper applies discrete wavelet transform (DWT) with various protein substitution models to find functional similarity of proteins with low identity. A new metric, 'S' function, based on the DWT is proposed to measure the pair-wise similarity. We also develop a segmentation technique, combined with DWT, to handle long protein sequences. The results are compared with those using the pair-wise alignment and PSI-BLAST. 相似文献
40.
In this study, the functionality of maleic anhydride was utilized in the maleic anhydride-styrene-methyl metacrylate (MAStMMA) terpolymer. First, the polyester of poly(ethylene adipate), PEA, polycondensation copolymer was synthesized from ethylene glycol and adipic acid monomers. PEA was then modified on its maleic anhydride units in the MAStMMA terpolymer which has been synthesized previously. This modified copolymer was characterized by FTIR (Fourier Transform Infrared spectroscopy). The viscosimetric and thermomechanical characterization of MAStMMA terpolymer and its modified copolymer were also performed and the results were compared. The modified copolymer obtained was found to be more elastic and more soluble, and had lower viscosity and density. 相似文献